N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide

• ChemBase ID: 331589
• Molecular Formular: C27H35N3O
• Molecular Mass: 417.5863
• Monoisotopic Mass: 417.27801276
• SMILES: C1(C2(C1)CCC2)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H35N3O/c1-21-6-2-3-8-24(21)20-29-14-9-22(10-15-29)18-30(19-23-7-4-13-28-17-23)26(31)25-16-27(25)11-5-12-27/h2-4,6-8,13,17,22,25H,5,9-12,14-16,18-20H2,1H3
• InChIKey: QWMWQITUXXZMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)spiro[2.3]hexane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.632141
• LogD (pH = 7.4): 2.1876607
• Log P: 3.996871
• Molar Refractivity: 125.8596 cm^3
• Polarizability: 48.981224 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -3.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7